About [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate
[2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate (PubChem CID 58003300) has the molecular formula C33H48O3
and a molecular weight of 492.74 g/mol. Its IUPAC name is [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate.
Molecular Properties
| Compound Name | [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate |
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| PubChem CID | 58003300 |
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| Molecular Formula | C33H48O3 |
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| Molecular Weight | 492.74 g/mol |
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| Exact Mass | 492.36 |
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| IUPAC Name | [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate |
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| SMILES | C=CC(=O)Oc1c(C(C)c2cc(C(C)(C)C)cc(CC(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C |
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| InChI | InChI=1S/C33H48O3/c1-14-28(34)36-30-26(18-24(32(8,9)10)19-27(30)33(11,12)13)21(4)25-17-23(31(5,6)7)16-22(29(25)35)15-20(2)3/h14,16-21,35H,1,15H2,2-13H3 |
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| InChIKey | INFVLAMPIBGGON-UHFFFAOYSA-N |
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| XLogP | 8.73 |
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| TPSA | 46.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 492.74 |
| LogP ≤ 5 | 8.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate?
The IUPAC name of [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate (CID 58003300) is [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate.
What is the SMILES notation for [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate?
The canonical SMILES for [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate is C=CC(=O)Oc1c(C(C)c2cc(C(C)(C)C)cc(CC(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate?
The InChIKey is INFVLAMPIBGGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O3/c1-14-28(34)36-30-26(18-24(32(8,9)10)19-27(30)33(11,12)13)21(4)25-17-23(31(5,6)7)16-22(29(25)35)15-20(2)3/h14,16-21,35H,1,15H2,2-13H3.
What are the key properties of [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate?
[2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate has a molecular weight of 492.74 g/mol, XLogP of 8.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-ditert-butyl-6-[1-[5-tert-butyl-2-hydroxy-3-(2-methylpropyl)phenyl]ethyl]phenyl] prop-2-enoate is sourced from PubChem (CID 58003300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).